# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 18:21:34 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: 1-({4'-[(6-amino-3H-purin-3-yl)methyl]biphenyl-4-yl}methyl)-4-(dimethylamino)pyridinium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1cc[n+](Cc2ccc(cc2)c3ccc(Cn4cnc(N)c5ncnc45)cc3)cc1
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 U85  U85  1-({4'-[(6-amino-3H-purin-3-yl)methyl]biphenyl-4-yl}methyl)-4-(dimethylamino)pyridinium  ligand  59  33  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_U85
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 U85  C1   C  CH3   0  -0.553  -7.1847   3.8358   0.5279
 U85  N1   N  NT    0  -0.477  -7.0867   2.8267  -0.5123
 U85  C2   C  CH3   0  -0.554  -7.4831   3.1606  -1.8693
 U85  C3   C  CR6   0   0.535  -6.6266   1.6129  -0.2271
 U85  C4   C  CR16  0  -0.427  -6.5126   0.5983  -1.2141
 U85  C5   C  CR16  0   0.075  -6.0182  -0.6253  -0.8860
 U85  C6   C  CR16  0  -0.427  -6.2213   1.2501   1.0847
 U85  C7   C  CR16  0   0.076  -5.7383   0.0037   1.3332
 U85  N2   N  NR6   1  -0.428  -5.6330  -0.9298   0.3682
 U85  C8   C  CH2   0  -0.487  -5.0072  -2.2288   0.6597
 U85  C9   C  CR6   0   0.154  -3.5172  -2.1649   0.4761
 U85  C10  C  CR16  0  -0.285  -2.6864  -1.8145   1.5350
 U85  C11  C  CR16  0  -0.295  -1.3167  -1.7121   1.3539
 U85  C12  C  CR16  0  -0.283  -2.9464  -2.4216  -0.7660
 U85  C13  C  CR16  0  -0.294  -1.5771  -2.3189  -0.9486
 U85  C14  C  CR6   0   0.084  -0.7391  -1.9591   0.1079
 U85  C15  C  CR6   0   0.082   0.7196  -1.8495  -0.0876
 U85  C16  C  CR16  0  -0.297   1.2459  -1.3494  -1.2784
 U85  C17  C  CR16  0  -0.270   2.6159  -1.2463  -1.4628
 U85  C18  C  CR16  0  -0.296   1.6091  -2.2483   0.9119
 U85  C19  C  CR16  0  -0.281   2.9774  -2.1511   0.7228
 U85  C20  C  CR6   0   0.133   3.4969  -1.6475  -0.4659
 U85  C21  C  CH2   0  -0.446   4.9849  -1.5354  -0.6566
 U85  N3   N  NR6   0  -0.470   5.5353  -0.3801   0.0509
 U85  C22  C  CR56  0   0.439   5.4038   0.8836  -0.4501
 U85  N4   N  N     0  -0.481   4.8688   1.2716  -1.5986
 U85  C23  C  CR15  0   0.004   5.0412   2.6148  -1.5385
 U85  N5   N  N     0  -0.471   5.6332   3.1040  -0.4604
 U85  C24  C  CR56  0   0.035   5.8819   1.9832   0.2690
 U85  C25  C  CR6   0   0.450   6.4925   1.7628   1.5089
 U85  N6   N  NH2   0  -0.803   6.9727   2.7351   2.2733
 U85  N7   N  N     0  -0.473   6.6035   0.4900   1.9560
 U85  C26  C  CR16  0   0.153   6.1384  -0.4945   1.2410
 U85  H1   H  HCH3  0   0.262  -7.8550   3.5205   1.3284
 U85  H2   H  HCH3  0   0.262  -6.2072   4.0594   0.9580
 U85  H3   H  HCH3  0   0.276  -7.5816   4.7498   0.1001
 U85  H4   H  HCH3  0   0.276  -7.7844   4.2019  -1.9052
 U85  H5   H  HCH3  0   0.262  -6.6580   3.0235  -2.5691
 U85  H6   H  HCH3  0   0.262  -8.3269   2.5533  -2.1999
 U85  H7   H  HCR6  0   0.317  -6.8077   0.7607  -2.2390
 U85  H8   H  HCR6  0   0.333  -5.9224  -1.4071  -1.6252
 U85  H9   H  HCR6  0   0.317  -6.2791   1.9382   1.9133
 U85  H10  H  HCR6  0   0.332  -5.4243  -0.2877   2.3247
 U85  H12  H  HCH2  0   0.316  -5.2730  -2.5011   1.6798
 U85  H13  H  HCH2  0   0.316  -5.4590  -2.9670  -0.0007
 U85  H14  H  HCR6  0   0.263  -3.1061  -1.6163   2.5143
 U85  H15  H  HCR6  0   0.261  -0.6957  -1.4226   2.1924
 U85  H16  H  HCR6  0   0.261  -3.5687  -2.7204  -1.6012
 U85  H17  H  HCR6  0   0.262  -1.1569  -2.5458  -1.9201
 U85  H18  H  HCR6  0   0.258   0.5822  -1.0155  -2.0663
 U85  H19  H  HCR6  0   0.257   3.0016  -0.8368  -2.3871
 U85  H20  H  HCR6  0   0.259   1.2338  -2.6661   1.8373
 U85  H21  H  HCR6  0   0.254   3.6424  -2.4889   1.5095
 U85  H22  H  HCH2  0   0.302   5.4943  -2.4215  -0.2781
 U85  H23  H  HCH2  0   0.301   5.2401  -1.4330  -1.7103
 U85  H24  H  HCR5  0   0.237   4.7042   3.2532  -2.3450
 U85  H25  H  HNH2  0   0.418   6.9293   3.6945   1.9757
 U85  H26  H  HNH2  0   0.411   7.4244   2.5248   3.1472
 U85  H27  H  HCR6  0   0.301   6.2459  -1.5028   1.6212

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 U85  C8   N2   single    1.471  0.020  1.471
 U85  C8   C9   single    1.503  0.020  1.503
 U85  C5   N2   aromatic  1.347  0.020  1.347
 U85  C5   C4   aromatic  1.360  0.020  1.360
 U85  N2   C7   aromatic  1.347  0.020  1.347
 U85  C4   C3   aromatic  1.420  0.020  1.420
 U85  C9   C10  aromatic  1.391  0.020  1.391
 U85  C9   C12  aromatic  1.391  0.020  1.391
 U85  C7   C6   aromatic  1.360  0.020  1.360
 U85  C3   C6   aromatic  1.420  0.020  1.420
 U85  C3   N1   single    1.329  0.020  1.329
 U85  C10  C11  aromatic  1.385  0.020  1.385
 U85  C12  C13  aromatic  1.385  0.020  1.385
 U85  C2   N1   single    1.453  0.020  1.453
 U85  N1   C1   single    1.453  0.020  1.453
 U85  C11  C14  aromatic  1.395  0.020  1.395
 U85  C13  C14  aromatic  1.396  0.020  1.396
 U85  C14  C15  single    1.476  0.020  1.476
 U85  C15  C16  aromatic  1.395  0.020  1.395
 U85  C15  C18  aromatic  1.396  0.020  1.396
 U85  C16  C17  aromatic  1.386  0.020  1.386
 U85  C18  C19  aromatic  1.385  0.020  1.385
 U85  C17  C20  aromatic  1.390  0.020  1.390
 U85  C19  C20  aromatic  1.392  0.020  1.392
 U85  C20  C21  single    1.504  0.020  1.504
 U85  C21  N3   single    1.462  0.020  1.462
 U85  N3   C26  aromatic  1.339  0.020  1.339
 U85  N3   C22  aromatic  1.366  0.020  1.366
 U85  C26  N7   aromatic  1.303  0.020  1.303
 U85  N4   C22  aromatic  1.325  0.020  1.325
 U85  N4   C23  aromatic  1.356  0.020  1.356
 U85  C22  C24  aromatic  1.398  0.020  1.398
 U85  C23  N5   aromatic  1.324  0.020  1.324
 U85  N7   C25  aromatic  1.354  0.020  1.354
 U85  C24  C25  aromatic  1.400  0.020  1.400
 U85  C24  N5   aromatic  1.360  0.020  1.360
 U85  C25  N6   single    1.327  0.020  1.327
 U85  C1   H1   single    0.970  0.020  1.090
 U85  C1   H2   single    0.970  0.020  1.090
 U85  C1   H3   single    0.970  0.020  1.090
 U85  C2   H4   single    0.970  0.020  1.090
 U85  C2   H5   single    0.970  0.020  1.090
 U85  C2   H6   single    0.970  0.020  1.090
 U85  C4   H7   single    0.930  0.020  1.080
 U85  C5   H8   single    0.930  0.020  1.080
 U85  C6   H9   single    0.930  0.020  1.080
 U85  C7   H10  single    0.930  0.020  1.080
 U85  C8   H12  single    0.970  0.020  1.090
 U85  C8   H13  single    0.970  0.020  1.090
 U85  C10  H14  single    0.930  0.020  1.080
 U85  C11  H15  single    0.930  0.020  1.080
 U85  C12  H16  single    0.930  0.020  1.080
 U85  C13  H17  single    0.930  0.020  1.080
 U85  C16  H18  single    0.930  0.020  1.080
 U85  C17  H19  single    0.930  0.020  1.080
 U85  C18  H20  single    0.930  0.020  1.080
 U85  C19  H21  single    0.930  0.020  1.080
 U85  C21  H22  single    0.970  0.020  1.090
 U85  C21  H23  single    0.970  0.020  1.090
 U85  C23  H24  single    0.930  0.020  1.080
 U85  N6   H25  single    0.860  0.020  1.020
 U85  N6   H26  single    0.860  0.020  1.020
 U85  C26  H27  single    0.930  0.020  1.080

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 U85  H3   C1   H2   108.11  3.000
 U85  H3   C1   H1   107.96  3.000
 U85  H2   C1   H1   108.69  3.000
 U85  H3   C1   N1   109.13  3.000
 U85  H2   C1   N1   111.36  3.000
 U85  H1   C1   N1   111.48  3.000
 U85  C3   N1   C2   120.32  3.000
 U85  C2   N1   C1   119.40  3.000
 U85  C3   N1   C1   120.28  3.000
 U85  H6   C2   H5   108.71  3.000
 U85  H6   C2   H4   108.02  3.000
 U85  H5   C2   H4   108.04  3.000
 U85  H6   C2   N1   111.48  3.000
 U85  H5   C2   N1   111.36  3.000
 U85  H4   C2   N1   109.11  3.000
 U85  C6   C3   C4   115.89  3.000
 U85  C6   C3   N1   122.03  3.000
 U85  C4   C3   N1   122.08  3.000
 U85  H7   C4   C5   117.65  3.000
 U85  H7   C4   C3   122.06  3.000
 U85  C5   C4   C3   120.29  3.000
 U85  H8   C5   N2   116.63  3.000
 U85  H8   C5   C4   121.22  3.000
 U85  N2   C5   C4   122.14  3.000
 U85  H9   C6   C7   117.61  3.000
 U85  H9   C6   C3   122.10  3.000
 U85  C7   C6   C3   120.29  3.000
 U85  H10  C7   N2   116.62  3.000
 U85  H10  C7   C6   121.22  3.000
 U85  N2   C7   C6   122.16  3.000
 U85  C8   N2   C7   120.22  3.000
 U85  C7   N2   C5   119.22  3.000
 U85  C8   N2   C5   120.39  3.000
 U85  H13  C8   H12  107.31  3.000
 U85  H13  C8   C9   111.48  3.000
 U85  H12  C8   C9   111.54  3.000
 U85  H13  C8   N2   107.58  3.000
 U85  H12  C8   N2   107.62  3.000
 U85  C9   C8   N2   111.10  3.000
 U85  C12  C9   C10  118.77  3.000
 U85  C12  C9   C8   120.54  3.000
 U85  C10  C9   C8   120.67  3.000
 U85  H14  C10  C11  119.17  3.000
 U85  H14  C10  C9   120.19  3.000
 U85  C11  C10  C9   120.64  3.000
 U85  H15  C11  C14  120.09  3.000
 U85  H15  C11  C10  119.05  3.000
 U85  C14  C11  C10  120.85  3.000
 U85  H16  C12  C13  119.12  3.000
 U85  H16  C12  C9   120.23  3.000
 U85  C13  C12  C9   120.64  3.000
 U85  H17  C13  C14  120.02  3.000
 U85  H17  C13  C12  119.10  3.000
 U85  C14  C13  C12  120.86  3.000
 U85  C15  C14  C13  120.82  3.000
 U85  C15  C14  C11  120.95  3.000
 U85  C13  C14  C11  118.23  3.000
 U85  C18  C15  C16  118.25  3.000
 U85  C18  C15  C14  120.91  3.000
 U85  C16  C15  C14  120.85  3.000
 U85  H18  C16  C17  119.08  3.000
 U85  H18  C16  C15  120.03  3.000
 U85  C17  C16  C15  120.88  3.000
 U85  H19  C17  C20  119.75  3.000
 U85  H19  C17  C16  119.61  3.000
 U85  C20  C17  C16  120.64  3.000
 U85  H20  C18  C19  119.10  3.000
 U85  H20  C18  C15  120.09  3.000
 U85  C19  C18  C15  120.78  3.000
 U85  H21  C19  C20  120.24  3.000
 U85  H21  C19  C18  119.03  3.000
 U85  C20  C19  C18  120.72  3.000
 U85  C21  C20  C19  120.30  3.000
 U85  C21  C20  C17  120.97  3.000
 U85  C19  C20  C17  118.73  3.000
 U85  H23  C21  H22  107.64  3.000
 U85  H23  C21  N3   107.80  3.000
 U85  H22  C21  N3   107.36  3.000
 U85  H23  C21  C20  111.19  3.000
 U85  H22  C21  C20  110.96  3.000
 U85  N3   C21  C20  111.70  3.000
 U85  C26  N3   C22  116.64  3.000
 U85  C22  N3   C21  121.15  3.000
 U85  C26  N3   C21  122.14  3.000
 U85  C24  C22  N4   110.70  3.000
 U85  C24  C22  N3   120.41  3.000
 U85  N4   C22  N3   128.88  3.000
 U85  C23  N4   C22  101.56  3.000
 U85  H24  C23  N5   121.88  3.000
 U85  H24  C23  N4   120.79  3.000
 U85  N5   C23  N4   117.34  3.000
 U85  C24  N5   C23  102.35  3.000
 U85  C25  C24  N5   133.20  3.000
 U85  N5   C24  C22  108.04  3.000
 U85  C25  C24  C22  118.75  3.000
 U85  N7   C25  N6   117.98  3.000
 U85  N6   C25  C24  123.57  3.000
 U85  N7   C25  C24  118.45  3.000
 U85  H26  N6   H25  118.43  3.000
 U85  H26  N6   C25  120.65  3.000
 U85  H25  N6   C25  120.87  3.000
 U85  C26  N7   C25  120.00  3.000
 U85  H27  C26  N7   118.39  3.000
 U85  H27  C26  N3   115.87  3.000
 U85  N7   C26  N3   125.74  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 U85  CONST_01  N2   C5   C4   C3      0.00   0.0  0
 U85  CONST_02  N2   C7   C6   C3      0.00   0.0  0
 U85  CONST_03  C7   N2   C5   C4      0.00   0.0  0
 U85  CONST_04  C7   C6   C3   C4      0.00   0.0  0
 U85  CONST_05  C6   C7   N2   C5      0.00   0.0  0
 U85  CONST_06  C6   C3   C4   C5      0.00   0.0  0
 U85  CONST_07  C14  C11  C10  C9      0.00   0.0  0
 U85  CONST_08  C14  C13  C12  C9      0.00   0.0  0
 U85  CONST_09  C13  C12  C9   C10     0.00   0.0  0
 U85  CONST_10  C13  C14  C11  C10     0.00   0.0  0
 U85  CONST_11  C15  C14  C11  C10   180.00   0.0  0
 U85  CONST_12  C12  C9   C10  C11     0.00   0.0  0
 U85  CONST_13  C12  C13  C14  C11     0.00   0.0  0
 U85  CONST_16  C15  C14  C13  C12   180.00   0.0  0
 U85  CONST_19  C17  C16  C15  C14   180.00   0.0  0
 U85  CONST_20  C19  C18  C15  C14   180.00   0.0  0
 U85  CONST_21  C20  C17  C16  C15     0.00   0.0  0
 U85  CONST_22  C20  C19  C18  C15     0.00   0.0  0
 U85  CONST_23  C19  C18  C15  C16     0.00   0.0  0
 U85  CONST_24  C19  C20  C17  C16     0.00   0.0  0
 U85  CONST_25  C18  C15  C16  C17     0.00   0.0  0
 U85  CONST_26  C18  C19  C20  C17     0.00   0.0  0
 U85  CONST_27  C25  N7   C26  N3      0.00   0.0  0
 U85  CONST_28  C23  N4   C22  N3    180.00   0.0  0
 U85  CONST_29  C25  C24  C22  N3      0.00   0.0  0
 U85  CONST_30  N5   C24  C22  N3    180.00   0.0  0
 U85  CONST_31  N7   C26  N3   C22     0.00   0.0  0
 U85  CONST_32  N5   C23  N4   C22     0.00   0.0  0
 U85  CONST_33  N7   C25  C24  C22     0.00   0.0  0
 U85  CONST_34  C23  N5   C24  C22     0.00   0.0  0
 U85  CONST_35  C26  N3   C22  N4    180.00   0.0  0
 U85  CONST_36  C25  C24  C22  N4    180.00   0.0  0
 U85  CONST_37  N5   C24  C22  N4      0.00   0.0  0
 U85  CONST_38  C24  N5   C23  N4      0.00   0.0  0
 U85  CONST_39  C24  C22  N4   C23     0.00   0.0  0
 U85  CONST_40  C25  C24  N5   C23   180.00   0.0  0
 U85  CONST_41  N7   C25  C24  N5    180.00   0.0  0
 U85  CONST_42  C26  N3   C22  C24     0.00   0.0  0
 U85  CONST_43  C26  N7   C25  C24     0.00   0.0  0
 U85  CONST_44  C5   C4   C3   N1    180.00   0.0  0
 U85  CONST_45  C7   C6   C3   N1    180.00   0.0  0
 U85  CONST_46  C8   N2   C5   C4    180.00   0.0  0
 U85  CONST_47  C8   N2   C7   C6    180.00   0.0  0
 U85  CONST_48  C11  C10  C9   C8    180.00   0.0  0
 U85  CONST_49  C13  C12  C9   C8    180.00   0.0  0
 U85  CONST_50  C21  C20  C17  C16   180.00   0.0  0
 U85  CONST_51  C21  C20  C19  C18   180.00   0.0  0
 U85  CONST_52  N7   C26  N3   C21   180.00   0.0  0
 U85  CONST_53  N4   C22  N3   C21     0.00   0.0  0
 U85  CONST_54  C24  C22  N3   C21   180.00   0.0  0
 U85  CONST_55  N6   C25  C24  C22   180.00   0.0  0
 U85  CONST_56  N6   C25  C24  N5      0.00   0.0  0
 U85  CONST_57  C26  N7   C25  N6    180.00   0.0  0
 U85  CONST_58  H8   C5   C4   C3    180.00   0.0  0
 U85  CONST_59  H10  C7   C6   C3    180.00   0.0  0
 U85  CONST_60  H9   C6   C3   C4    180.00   0.0  0
 U85  CONST_61  H7   C4   C3   C6    180.00   0.0  0
 U85  CONST_62  H15  C11  C10  C9    180.00   0.0  0
 U85  CONST_63  H17  C13  C12  C9    180.00   0.0  0
 U85  CONST_64  H16  C12  C9   C10   180.00   0.0  0
 U85  CONST_65  H14  C10  C9   C12   180.00   0.0  0
 U85  CONST_66  H18  C16  C15  C14     0.00   0.0  0
 U85  CONST_67  H20  C18  C15  C14     0.00   0.0  0
 U85  CONST_68  H19  C17  C16  C15   180.00   0.0  0
 U85  CONST_69  H21  C19  C18  C15   180.00   0.0  0
 U85  CONST_70  H27  C26  N3   C22   180.00   0.0  0
 U85  CONST_71  H24  C23  N4   C22   180.00   0.0  0
 U85  CONST_72  C4   C3   N1   C1    180.00   0.0  0
 U85  CONST_73  C6   C3   N1   C1      0.00   0.0  0
 U85  CONST_74  C4   C3   N1   C2      0.00   0.0  0
 U85  CONST_75  C6   C3   N1   C2    180.00   0.0  0
 U85  CONST_76  H25  N6   C25  C24     0.00   0.0  0
 U85  CONST_77  H26  N6   C25  C24   180.00   0.0  0
 U85  Var_01    C9   C8   N2   C5     88.45  30.0  3
 U85  Var_02    C10  C9   C8   N2     89.92  30.0  2
 U85  Var_03    N3   C21  C20  C17   102.12  30.0  2
 U85  Var_04    C26  N3   C21  C20    99.49  30.0  2
 U85  Var_05    H4   C2   N1   C3   -177.43  30.0  3
 U85  Var_06    H1   C1   N1   C3    -60.69  30.0  3

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 U85  plan-1  N1   0.020
 U85  plan-1  C3   0.020
 U85  plan-1  C4   0.020
 U85  plan-1  C5   0.020
 U85  plan-1  C6   0.020
 U85  plan-1  C7   0.020
 U85  plan-1  N2   0.020
 U85  plan-1  C8   0.020
 U85  plan-1  H7   0.020
 U85  plan-1  H8   0.020
 U85  plan-1  H9   0.020
 U85  plan-1  H10  0.020
 U85  plan-2  C8   0.020
 U85  plan-2  C9   0.020
 U85  plan-2  C10  0.020
 U85  plan-2  C11  0.020
 U85  plan-2  C12  0.020
 U85  plan-2  C13  0.020
 U85  plan-2  C14  0.020
 U85  plan-2  C15  0.020
 U85  plan-2  H14  0.020
 U85  plan-2  H15  0.020
 U85  plan-2  H16  0.020
 U85  plan-2  H17  0.020
 U85  plan-3  C14  0.020
 U85  plan-3  C15  0.020
 U85  plan-3  C16  0.020
 U85  plan-3  C17  0.020
 U85  plan-3  C18  0.020
 U85  plan-3  C19  0.020
 U85  plan-3  C20  0.020
 U85  plan-3  C21  0.020
 U85  plan-3  H18  0.020
 U85  plan-3  H19  0.020
 U85  plan-3  H20  0.020
 U85  plan-3  H21  0.020
 U85  plan-4  C21  0.020
 U85  plan-4  N3   0.020
 U85  plan-4  C22  0.020
 U85  plan-4  N4   0.020
 U85  plan-4  C23  0.020
 U85  plan-4  N5   0.020
 U85  plan-4  C24  0.020
 U85  plan-4  C25  0.020
 U85  plan-4  N6   0.020
 U85  plan-4  N7   0.020
 U85  plan-4  C26  0.020
 U85  plan-4  H24  0.020
 U85  plan-4  H27  0.020
 U85  plan-5  C1   0.020
 U85  plan-5  N1   0.020
 U85  plan-5  C2   0.020
 U85  plan-5  C3   0.020
 U85  plan-6  C25  0.020
 U85  plan-6  N6   0.020
 U85  plan-6  H25  0.020
 U85  plan-6  H26  0.020

